4-(diethylamino)-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate

C10H20N4O2 — CID 6711185

IUPAC4-(diethylamino)-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate
SMILESCCN(CC)N1C(=O)[N+](CC)(CC)N=C1[O-]
InChIInChI=1S/C10H20N4O2/c1-5-12(6-2)13-9(15)11-14(7-3,8-4)10(13)16/h5-8H2,1-4H3
InChIKeyJNJQEYLIRKTISR-UHFFFAOYSA-N
MW228.30 g/mol
LogP0.17
Rot. Bonds5

About 4-(diethylamino)-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate

4-(diethylamino)-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate (PubChem CID 6711185) has the molecular formula C10H20N4O2 and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-(diethylamino)-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate.

Molecular Properties

Compound Name4-(diethylamino)-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate
PubChem CID6711185
Molecular FormulaC10H20N4O2
Molecular Weight228.30 g/mol
Exact Mass228.16
IUPAC Name4-(diethylamino)-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate
SMILESCCN(CC)N1C(=O)[N+](CC)(CC)N=C1[O-]
InChIInChI=1S/C10H20N4O2/c1-5-12(6-2)13-9(15)11-14(7-3,8-4)10(13)16/h5-8H2,1-4H3
InChIKeyJNJQEYLIRKTISR-UHFFFAOYSA-N
XLogP0.17
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate?
The IUPAC name of 4-(diethylamino)-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate (CID 6711185) is 4-(diethylamino)-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate.
What is the SMILES notation for 4-(diethylamino)-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate?
The canonical SMILES for 4-(diethylamino)-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate is CCN(CC)N1C(=O)[N+](CC)(CC)N=C1[O-].
What is the InChIKey of 4-(diethylamino)-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate?
The InChIKey is JNJQEYLIRKTISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O2/c1-5-12(6-2)13-9(15)11-14(7-3,8-4)10(13)16/h5-8H2,1-4H3.
What are the key properties of 4-(diethylamino)-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate?
4-(diethylamino)-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate has a molecular weight of 228.30 g/mol, XLogP of 0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate is sourced from PubChem (CID 6711185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).